(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

C16H12Br2O3 — CID 12680387

IUPAC(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C16H12Br2O3/c1-21-12-5-2-10(3-6-12)4-7-15(19)13-8-11(17)9-14(18)16(13)20/h2-9,20H,1H3/b7-4+
InChIKeyYKWBUSHVZJUJRP-QPJJXVBHSA-N
MW412.08 g/mol
LogP4.82
Rot. Bonds4

About (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 12680387) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID12680387
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C16H12Br2O3/c1-21-12-5-2-10(3-6-12)4-7-15(19)13-8-11(17)9-14(18)16(13)20/h2-9,20H,1H3/b7-4+
InChIKeyYKWBUSHVZJUJRP-QPJJXVBHSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 159272302
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
CID 52920861
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(E)-1-[2-bromo-3-hydroxy-5-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 170554475
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6447960
3,5-dibromo-2-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 5331706
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 12680387) is (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YKWBUSHVZJUJRP-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12Br2O3/c1-21-12-5-2-10(3-6-12)4-7-15(19)13-8-11(17)9-14(18)16(13)20/h2-9,20H,1H3/b7-4+.
What are the key properties of (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 412.08 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 12680387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).